[gmx-users] about the traj modification
zh.li at jacobs-university.de
Thu Jan 14 17:10:08 CET 2010
Thanks for your instant reply about my problem. I've already
finished the make_ndx part, choosing the "protein" option. But for
trjconv, how can I write the command line to have the prompt "Select
group for output"? Sorry, I'm really a beginner. Thank you!
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Justin A. Lemkul
Sent: 2010年1月13日 0:21
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] about the traj modification
> Dear all,
> I want to remove the water molecules in the original traj file
> (run.xtc) to save the space, so that I should use the command
> But I don’t know which sub-command I should use to realize that? Does
> anyone here know how to do it? Thank you very much.
You'll need an index group that defines all non-solvent atoms (easily
make_ndx). Pass the index file to trjconv and simply choose your
group when prompted "Select group for output."
> Zhenwei Li
Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
gmx-users mailing list gmx-users at gromacs.org
Please search the archive at http://www.gromacs.org/search before
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
More information about the gromacs.org_gmx-users